Failed to read ProcessSij000001WF.dat by PostProcessCQ

[zhonger]

Description

The error will appear when we want to generate the local density of states (LDOS) for each atom by PostProcessCQ with the following settings:

Conquest_input

## DOS
IO.WFRangeRelative T
IO.min_wf_E -0.450   # 0.450 (Ha) = 12.245 eV
IO.max_wf_E  0.450
IO.MatrixFile.BinaryFormat T

IO.writeDOS T
IO.write_proj_DOS T

Process.Job pdos
Process.WFRangeRelative T
Process.min_DOS_E -0.450   # (Ha) = 12.245 eV
Process.max_DOS_E  0.450
Process.sigma_DOS 0.005     # (Ha, default 0.001)
Process.n_DOS     3601      # (default 1001)
Process.pDOS_l_resolved T
#Process.pDOS_lm_resolved T

The process is performed with two steps:

• one-shot calculation for Process0000001WF.dat and ProcessSij000001WF.dat files by Conquest
• LDOS generation by PostProcessCQ

Problem analysis

The problem is that IO.WFRangeRelative T is not working at all.

The offset is set to the Fermi level or not, depending on flag_wf_range_Ef (IO.WFRangeRelative).

If we check init_read_module.f90 for the definition of flag_wf_range_Ef, it can be known that all the things are related by flag_out_wf (IO.OutputWF).

Therefore, if IO.OutputWF is not set to True in Conquest_input, the IO.WFRangeRelative will never work.

Possible Solutions

One simple solution is to tell people to use IO.OutputWF T with IO.WFRangeRelative T.

Another better solution is to enable automatic settings for IO.OutputWF to be True when IO.write_proj_DOS is True by modifying the source code.

[davidbowler]

I think that we just need to add one line to fix this! We should add line 1776 at line 1793 (roughly):

CONQUEST-release/src/initial_read_module.f90

Lines 1776 to 1796 in 3f85717

	flag_wf_range_Ef = fdf_boolean('IO.WFRangeRelative',.true.)
	if(flag_wf_range_Ef.AND.abs(E_wf_min)<very_small.AND.abs(E_wf_max)<very_small) then
	flag_out_wf = .false.
	flag_wf_range_Ef = .false.
	if(inode==ionode) write(io_lun,'(2x,"Setting IO.outputWF F as no bands range given")')
	end if
	end if
	else
	call cq_abort("Won't output WFs for Order(N) or non-static runs")
	end if
	end if
	! DOS output
	flag_write_DOS = fdf_boolean('IO.writeDOS',.false.)
	if(flag_write_DOS) then
	if(flag_diagonalisation) then
	flag_write_projected_DOS = fdf_boolean('IO.write_proj_DOS',.false.)
	if(flag_write_projected_DOS) then
	flag_out_wf = .true.
	E_wf_min = fdf_double('IO.min_wf_E',-BIG)
	E_wf_max = fdf_double('IO.max_wf_E',BIG)
	end if

I will try this soon.